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Information card for entry 2242404
Preview
| Coordinates | 2242404.cif |
|---|---|
| Structure factors | 2242404.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Cyanophenylboronic acid |
|---|---|
| Formula | C7 H6 B N O2 |
| Calculated formula | C7 H6 B N O2 |
| SMILES | OB(O)c1cc(C#N)ccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid |
| Authors of publication | Cárdenas-Valenzuela, A. Jaquelin; González-García, Gerardo; Zárraga- Nuñez, Ramón; Höpfl, Herbert; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 441 - 444 |
| a | 3.8064 ± 0.0002 Å |
| b | 16.156 ± 0.001 Å |
| c | 11.4585 ± 0.0004 Å |
| α | 90° |
| β | 93.472 ± 0.004° |
| γ | 90° |
| Cell volume | 703.36 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206761 (current) | 2018-03-03 | cif/ hkl/ Adding structures of 2242404 via cif-deposit CGI script. |
2242404.cif 2242404.hkl |
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